Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1811,-1.5029,1.3022;-.3839,-.9829,.1274;-.8343,-1.6914,2.2554;.8094,-2.706,1.0304;1.1542,-.4948,1.7833;1.4648,-.7241,2.6636;-2.7198,.8222,.6218;2.6073,-.1049,-1.4598;-2.3068,1.6586,.2958;-1.8376,1.6625,-1.0236;.2759,2.0198,1.3929;.4193,2.547,2.1807;-1.5143,1.8046,.8433;.6101,1.1122,1.5868;2.2422,.4189,-2.2233;2.9506,.5004,-2.8651;.9117,2.6938,-1.2866;1.521,1.9991,-1.6014;.8631,2.5907,-.3197;-3.2988,-.6492,1.274;-3.5214,-1.2793,.5861;-2.5412,-1.0425,1.7311;-.3654,-.5195,-2.6698;-.4473,-1.0505,-1.8674;.5828,-.2904,-2.7015;-1.3464,1.7486,-1.9667;-.4635,2.2366,-1.7682;-1.0614,.8278,-2.297;3.1345,-.9223,-.1436;2.9848,-1.868,-.2281;2.5481,-.6705,.5948; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1103.1839873000 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.043e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.039 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1811,-1.5029,1.3022;-.3839,-.9829,.1274;-.8343,-1.6914,2.2554;.8094,-2.706,1.0304;1.1542,-.4948,1.7833;1.4648,-.7241,2.6636;-2.7198,.8222,.6218;2.6073,-.1049,-1.4598;-2.3068,1.6586,.2958;-1.8376,1.6625,-1.0236;.2759,2.0198,1.3929;.4193,2.547,2.1807;-1.5143,1.8046,.8433;.6101,1.1122,1.5868;2.2422,.4189,-2.2233;2.9506,.5004,-2.8651;.9117,2.6938,-1.2866;1.521,1.9991,-1.6014;.8631,2.5907,-.3197;-3.2988,-.6492,1.274;-3.5214,-1.2793,.5861;-2.5412,-1.0425,1.7311;-.3654,-.5195,-2.6698;-.4473,-1.0505,-1.8674;.5828,-.2904,-2.7015;-1.3464,1.7486,-1.9667;-.4635,2.2366,-1.7682;-1.0614,.8278,-2.297;3.1345,-.9223,-.1436;2.9848,-1.868,-.2281;2.5481,-.6705,.5948; -1010.56465856 1103.18398730 -2113.74864586 -3599.04478647 1485.29614061 -2014.97887940 1004.41422084 2.00612341 60.999957144586 60.999957144586 121.999914289173 -64.258661707179 -5.534232084501 -69.792893791680 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6256 -681.5032 -681.1734 -531.5279 -531.0822 -531.0184 -530.7649 -530.7521 -530.6885 -530.5946 -530.5936 -530.5064 -191.9120 -35.4637 -34.2347 -34.0253 -32.0925 -31.1648 -31.0847 -30.7651 -30.7046 -30.6558 -30.4124 -30.2156 -30.1627 -17.5001 -17.4172 -17.0981 -17.0889 -16.9906 -16.6107 -16.5296 -16.4875 -16.4345 -16.3612 -15.8036 -15.0495 -15.0365 -13.9697 -13.6996 -13.4966 -13.1209 -13.0171 -12.9179 -12.7490 -12.5788 -12.4589 -12.1814 -12.0439 -11.8381 -11.7914 -11.2985 -11.1610 -10.8974 -10.8488 -10.5952 -10.5322 -10.4462 -10.4146 -10.2966 -10.2612 2.1802 3.0011 3.4602 3.5657 4.3461 4.4812 5.2004 5.8092 6.3623 6.6710 6.9938 7.5389 7.7719 8.1417 8.4665 8.8131 8.8524 9.1914 9.3361 9.5780 10.2385 10.8900 12.2505 13.2105 14.0962 15.2984 19.8649 21.0425 21.9954 22.6040 23.0194 23.2359 23.5187 23.5640 24.0070 24.0795 24.2992 24.7605 24.8611 25.3149 25.5327 26.0223 26.0774 26.6756 26.7795 27.0655 27.5382 27.6836 28.0299 28.5431 28.7248 29.0859 29.3573 29.6535 29.9453 30.5829 30.7489 31.0270 31.3809 31.7791 31.8735 32.0038 32.3110 32.5115 32.7930 32.9420 33.2243 33.4441 33.5269 33.7464 34.3644 34.9681 35.3429 35.8854 35.9539 36.0861 36.2689 36.5460 37.3806 37.5517 37.8359 37.9129 38.0926 38.6495 39.8393 40.4921 41.3221 41.9601 45.3898 45.9113 46.3628 46.6346 46.8243 46.9929 47.2767 47.6012 47.6940 47.7667 47.8228 47.8565 47.9951 48.0314 48.0821 48.1433 48.1968 48.2648 48.3396 48.4460 48.4879 48.5191 48.8884 49.1981 49.3652 49.5935 49.6718 50.0298 50.2503 50.5440 51.1477 51.4667 52.1249 52.3421 52.9272 53.2205 53.6504 53.9888 54.5247 54.5759 56.2331 56.5964 61.8069 66.2348 66.5815 66.7264 67.3099 67.5512 67.9466 68.8728 69.0928 69.4170 69.9912 71.1049 72.2120 72.3984 73.3057 73.3320 73.5960 73.8071 74.9027 75.2404 75.8360 77.1090 78.9775 83.5891 88.3321 89.2080 89.2214 270.6359 687.5812 688.8635 690.8421 692.2949 693.7178 694.3738 694.9530 695.5335 697.9926 890.5886 891.6634 899.7315 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.710927 -0.413727 -0.399288 -0.378144 -0.773941 0.443729 0.472876 0.471134 -0.905993 0.498061 -0.882673 0.433413 0.456614 0.485227 -0.887110 0.435882 -0.888849 0.453152 0.452604 -0.848783 0.430097 0.470005 -0.873308 0.455562 0.455124 -0.889833 0.483488 0.484251 -0.865254 0.442302 0.472455 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2891 9.4137 9.3993 9.3781 8.7739 0.5563 0.5271 0.5289 8.9060 0.5019 8.8827 0.5666 0.5434 0.5148 8.8871 0.5641 8.8888 0.5468 0.5474 8.8488 0.5699 0.5300 8.8733 0.5444 0.5449 8.8898 0.5165 0.5157 8.8653 0.5577 0.5275 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7109 -0.4137 -0.3993 -0.3781 -0.7739 0.4437 0.4729 0.4711 -0.9060 0.4981 -0.8827 0.4334 0.4566 0.4852 -0.8871 0.4359 -0.8888 0.4532 0.4526 -0.8488 0.4301 0.4700 -0.8733 0.4556 0.4551 -0.8898 0.4835 0.4843 -0.8653 0.4423 0.4725 3.6467 0.9912 1.0164 1.0323 1.8678 0.7821 0.8054 0.8040 1.6636 0.7723 1.6819 0.7947 0.8090 0.7839 1.6803 0.7920 1.6775 0.8147 0.8122 1.6995 0.7961 0.7917 1.6975 0.7987 0.8115 1.6909 0.7946 0.7962 1.6947 0.7918 0.7955 3.6467 0.9912 1.0164 1.0323 1.8678 0.7821 0.8054 0.8040 1.6636 0.7723 1.6819 0.7947 0.8090 0.7839 1.6803 0.7920 1.6775 0.8147 0.8122 1.6995 0.7961 0.7917 1.6975 0.7987 0.8115 1.6909 0.7946 0.7962 1.6947 0.7918 0.7955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8767 0.8932 0.9885 0.7821 0.7737 0.1484 0.1201 0.6394 0.1624 0.6157 0.1853 0.2750 0.6933 0.4952 0.7917 0.1118 0.6284 0.1074 0.7896 0.1219 0.1151 0.6903 0.7026 0.2368 0.7964 0.7015 0.7338 0.6951 0.2245 0.5578 0.5693 0.7799 0.6725 0 1 0 2 0 3 0 4 4 5 4 13 4 30 6 8 6 19 7 14 7 28 8 9 8 12 9 25 10 11 10 12 10 13 10 18 14 15 14 17 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013502596 -1010.463953749718 2.36202 -0.93723 1.42479 15.54583 -15.20741 0.33842 -10.18226 10.39274 0.21048 1.47948 3.76054 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1796,-1.5027,1.3044;-.3848,-.9818,.1293;-.8358,-1.6889,2.259;.8054,-2.7075,1.0332;1.155,-.4959,1.7841;1.4659,-.7251,2.6643;-2.7186,.8205,.6204;2.6104,-.0995,-1.4592;-2.3077,1.658,.2953;-1.8377,1.6617,-1.0236;.276,2.0191,1.3927;.4207,2.5474,2.1797;-1.5147,1.8047,.842;.6139,1.1131,1.5859;2.2415,.4187,-2.2248;2.949,.5021,-2.8672;.9117,2.6938,-1.2869;1.521,1.999,-1.6012;.8628,2.591,-.3201;-3.2994,-.6506,1.2728;-3.5174,-1.2808,.583;-2.543,-1.043,1.7321;-.3653,-.5195,-2.6683;-.4464,-1.0512,-1.8665;.5826,-.2907,-2.7012;-1.3466,1.7498,-1.9668;-.464,2.2383,-1.7675;-1.061,.8296,-2.2977;3.133,-.9228,-.1447;2.9864,-1.8691,-.2301;2.5464,-.6739,.5951; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1103.0869207732 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.046e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1796,-1.5027,1.3044;-.3848,-.9818,.1293;-.8358,-1.6889,2.259;.8054,-2.7075,1.0332;1.155,-.4959,1.7841;1.4659,-.7251,2.6643;-2.7186,.8205,.6204;2.6104,-.0995,-1.4592;-2.3077,1.658,.2953;-1.8377,1.6617,-1.0236;.276,2.0191,1.3927;.4207,2.5474,2.1797;-1.5147,1.8047,.842;.6139,1.1131,1.5859;2.2415,.4187,-2.2248;2.949,.5021,-2.8672;.9117,2.6938,-1.2869;1.521,1.999,-1.6012;.8628,2.591,-.3201;-3.2994,-.6506,1.2728;-3.5174,-1.2808,.583;-2.543,-1.043,1.7321;-.3653,-.5195,-2.6683;-.4464,-1.0512,-1.8665;.5826,-.2907,-2.7012;-1.3466,1.7498,-1.9668;-.464,2.2383,-1.7675;-1.061,.8296,-2.2977;3.133,-.9228,-.1447;2.9864,-1.8691,-.2301;2.5464,-.6739,.5951; -1010.56461986 1103.08692077 -2113.65154063 -3598.85529043 1485.20374979 -2014.97633261 1004.41171275 2.00612588 60.999956355334 60.999956355334 121.999912710668 -64.258356566029 -5.534162142646 -69.792518708675 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6231 -681.4995 -681.1718 -531.5290 -531.0857 -531.0193 -530.7655 -530.7446 -530.6879 -530.5974 -530.5924 -530.5098 -191.9143 -35.4565 -34.2294 -34.0207 -32.0931 -31.1647 -31.0863 -30.7641 -30.7032 -30.6564 -30.4141 -30.2149 -30.1643 -17.4983 -17.4142 -17.0993 -17.0898 -16.9927 -16.6125 -16.5268 -16.4870 -16.4332 -16.3605 -15.7986 -15.0443 -15.0308 -13.9703 -13.7002 -13.4951 -13.1203 -13.0153 -12.9160 -12.7487 -12.5761 -12.4572 -12.1812 -12.0435 -11.8366 -11.7895 -11.2958 -11.1599 -10.9005 -10.8521 -10.5924 -10.5293 -10.4459 -10.4173 -10.2955 -10.2620 2.1795 3.0008 3.4595 3.5637 4.3432 4.4828 5.1977 5.8081 6.3638 6.6729 6.9967 7.5416 7.7697 8.1398 8.4655 8.8136 8.8519 9.1857 9.3367 9.5763 10.2349 10.8835 12.2504 13.2063 14.0882 15.2890 19.8647 21.0415 21.9954 22.6038 23.0179 23.2335 23.5192 23.5613 24.0074 24.0826 24.3038 24.7609 24.8572 25.3151 25.5348 26.0183 26.0754 26.6790 26.7790 27.0663 27.5411 27.6794 28.0329 28.5468 28.7278 29.0887 29.3600 29.6530 29.9461 30.5795 30.7480 31.0334 31.3862 31.7762 31.8744 32.0022 32.3127 32.5095 32.7945 32.9441 33.2234 33.4461 33.5272 33.7500 34.3692 34.9733 35.3462 35.8862 35.9493 36.0863 36.2677 36.5441 37.3732 37.5493 37.8318 37.9114 38.0804 38.6433 39.8359 40.4819 41.3269 41.9683 45.3894 45.9036 46.3501 46.6297 46.8230 46.9864 47.2842 47.5973 47.6926 47.7661 47.8226 47.8566 47.9901 48.0285 48.0785 48.1420 48.1948 48.2658 48.3387 48.4439 48.4834 48.5180 48.8894 49.1880 49.3609 49.5902 49.6711 50.0303 50.2508 50.5400 51.1466 51.4664 52.1260 52.3433 52.9307 53.2242 53.6446 53.9868 54.5314 54.5786 56.2252 56.5857 61.7981 66.2250 66.5847 66.7308 67.3028 67.5537 67.9437 68.8606 69.0962 69.4170 69.9859 71.0983 72.2096 72.3892 73.3122 73.3360 73.5921 73.8088 74.9058 75.2391 75.8259 77.1045 78.9654 83.5803 88.3217 89.1940 89.2074 270.6188 687.5832 688.8567 690.8417 692.2942 693.7134 694.3661 694.9508 695.5354 697.9905 890.5765 891.6546 899.7198 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.711652 -0.414010 -0.399722 -0.378220 -0.773963 0.443719 0.472864 0.471313 -0.905787 0.497941 -0.882527 0.433427 0.456699 0.485136 -0.887124 0.435851 -0.888774 0.453038 0.452505 -0.848578 0.429994 0.469967 -0.873435 0.455519 0.455263 -0.889789 0.483537 0.484267 -0.865584 0.442253 0.472568 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2883 9.4140 9.3997 9.3782 8.7740 0.5563 0.5271 0.5287 8.9058 0.5021 8.8825 0.5666 0.5433 0.5149 8.8871 0.5641 8.8888 0.5470 0.5475 8.8486 0.5700 0.5300 8.8734 0.5445 0.5447 8.8898 0.5165 0.5157 8.8656 0.5577 0.5274 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7117 -0.4140 -0.3997 -0.3782 -0.7740 0.4437 0.4729 0.4713 -0.9058 0.4979 -0.8825 0.4334 0.4567 0.4851 -0.8871 0.4359 -0.8888 0.4530 0.4525 -0.8486 0.4300 0.4700 -0.8734 0.4555 0.4553 -0.8898 0.4835 0.4843 -0.8656 0.4423 0.4726 3.6458 0.9909 1.0158 1.0323 1.8678 0.7821 0.8054 0.8037 1.6639 0.7723 1.6821 0.7947 0.8089 0.7840 1.6804 0.7920 1.6775 0.8148 0.8123 1.6998 0.7961 0.7917 1.6974 0.7988 0.8114 1.6910 0.7945 0.7963 1.6941 0.7917 0.7954 3.6458 0.9909 1.0158 1.0323 1.8678 0.7821 0.8054 0.8037 1.6639 0.7723 1.6821 0.7947 0.8089 0.7840 1.6804 0.7920 1.6775 0.8148 0.8123 1.6998 0.7961 0.7917 1.6974 0.7988 0.8114 1.6910 0.7945 0.7963 1.6941 0.7917 0.7954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8764 0.8926 0.9886 0.7819 0.7737 0.1482 0.1205 0.6394 0.1625 0.6158 0.1850 0.2753 0.6934 0.4950 0.7917 0.1116 0.6287 0.1075 0.7896 0.1220 0.1149 0.6903 0.7026 0.2367 0.7965 0.7016 0.7340 0.6950 0.2242 0.5578 0.5696 0.7801 0.6720 0 1 0 2 0 3 0 4 4 5 4 13 4 30 6 8 6 19 7 14 7 28 8 9 8 12 9 25 10 11 10 12 10 13 10 18 14 15 14 17 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013500797 -1010.463956535070 2.38917 -0.95059 1.43858 15.54505 -15.20031 0.34474 -10.20687 10.41257 0.20571 1.49354 3.79628 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1796,-1.5027,1.3044;-.3848,-.9818,.1293;-.8358,-1.6889,2.259;.8054,-2.7075,1.0332;1.155,-.4959,1.7841;1.4659,-.7251,2.6643;-2.7186,.8205,.6204;2.6104,-.0995,-1.4592;-2.3077,1.658,.2953;-1.8377,1.6617,-1.0236;.276,2.0191,1.3927;.4207,2.5474,2.1797;-1.5147,1.8047,.842;.6139,1.1131,1.5859;2.2415,.4187,-2.2248;2.949,.5021,-2.8672;.9117,2.6938,-1.2869;1.521,1.999,-1.6012;.8628,2.591,-.3201;-3.2994,-.6506,1.2728;-3.5174,-1.2808,.583;-2.543,-1.043,1.7321;-.3653,-.5195,-2.6683;-.4464,-1.0512,-1.8665;.5826,-.2907,-2.7012;-1.3466,1.7498,-1.9668;-.464,2.2383,-1.7675;-1.061,.8296,-2.2977;3.133,-.9228,-.1447;2.9864,-1.8691,-.2301;2.5464,-.6739,.5951; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1103.0869207732 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.046e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.1796,-1.5027,1.3044;-.3848,-.9818,.1293;-.8358,-1.6889,2.259;.8054,-2.7075,1.0332;1.155,-.4959,1.7841;1.4659,-.7251,2.6643;-2.7186,.8205,.6204;2.6104,-.0995,-1.4592;-2.3077,1.658,.2953;-1.8377,1.6617,-1.0236;.276,2.0191,1.3927;.4207,2.5474,2.1797;-1.5147,1.8047,.842;.6139,1.1131,1.5859;2.2415,.4187,-2.2248;2.949,.5021,-2.8672;.9117,2.6938,-1.2869;1.521,1.999,-1.6012;.8628,2.591,-.3201;-3.2994,-.6506,1.2728;-3.5174,-1.2808,.583;-2.543,-1.043,1.7321;-.3653,-.5195,-2.6683;-.4464,-1.0512,-1.8665;.5826,-.2907,-2.7012;-1.3466,1.7498,-1.9668;-.464,2.2383,-1.7675;-1.061,.8296,-2.2977;3.133,-.9228,-.1447;2.9864,-1.8691,-.2301;2.5464,-.6739,.5951; -1010.56461868 1103.08692077 -2113.65153945 -3598.85505672 1485.20351727 -2014.97621787 1004.41159919 2.00612599 60.999956355969 60.999956355969 121.999912711938 -64.258354272977 -5.534162056162 -69.792516329140 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6218 -681.4981 -681.1713 -531.5284 -531.0867 -531.0184 -530.7644 -530.7461 -530.6875 -530.5989 -530.5918 -530.5105 -191.9134 -35.4560 -34.2288 -34.0203 -32.0930 -31.1644 -31.0865 -30.7641 -30.7033 -30.6565 -30.4143 -30.2148 -30.1644 -17.4982 -17.4138 -17.0993 -17.0897 -16.9924 -16.6128 -16.5265 -16.4871 -16.4332 -16.3606 -15.7982 -15.0439 -15.0303 -13.9702 -13.7000 -13.4951 -13.1201 -13.0150 -12.9159 -12.7487 -12.5758 -12.4570 -12.1812 -12.0432 -11.8362 -11.7891 -11.2954 -11.1597 -10.9006 -10.8519 -10.5922 -10.5295 -10.4459 -10.4177 -10.2953 -10.2619 2.1795 3.0009 3.4596 3.5638 4.3433 4.4828 5.1977 5.8081 6.3639 6.6730 6.9967 7.5416 7.7697 8.1400 8.4653 8.8137 8.8520 9.1860 9.3368 9.5765 10.2349 10.8838 12.2509 13.2068 14.0887 15.2895 19.8647 21.0414 21.9955 22.6039 23.0180 23.2336 23.5193 23.5614 24.0074 24.0825 24.3037 24.7609 24.8572 25.3151 25.5348 26.0183 26.0756 26.6790 26.7790 27.0663 27.5412 27.6795 28.0330 28.5468 28.7279 29.0887 29.3601 29.6530 29.9461 30.5794 30.7480 31.0336 31.3864 31.7763 31.8744 32.0023 32.3129 32.5097 32.7946 32.9442 33.2235 33.4463 33.5274 33.7501 34.3694 34.9735 35.3463 35.8863 35.9495 36.0865 36.2678 36.5441 37.3733 37.5493 37.8320 37.9115 38.0806 38.6435 39.8362 40.4820 41.3271 41.9684 45.3898 45.9040 46.3504 46.6299 46.8232 46.9865 47.2843 47.5972 47.6927 47.7661 47.8225 47.8568 47.9901 48.0284 48.0783 48.1422 48.1947 48.2659 48.3386 48.4439 48.4834 48.5179 48.8894 49.1883 49.3612 49.5904 49.6712 50.0305 50.2509 50.5401 51.1465 51.4665 52.1260 52.3434 52.9307 53.2244 53.6448 53.9869 54.5314 54.5785 56.2254 56.5860 61.7985 66.2254 66.5848 66.7310 67.3030 67.5540 67.9434 68.8608 69.0964 69.4171 69.9859 71.0987 72.2096 72.3895 73.3121 73.3359 73.5921 73.8090 74.9058 75.2390 75.8262 77.1045 78.9654 83.5807 88.3223 89.1945 89.2079 270.6196 687.5833 688.8568 690.8419 692.2934 693.7125 694.3667 694.9511 695.5349 697.9905 890.5777 891.6553 899.7207 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.711653 -0.414006 -0.399717 -0.378222 -0.773962 0.443716 0.472868 0.471309 -0.905801 0.497939 -0.882540 0.433432 0.456704 0.485141 -0.887111 0.435845 -0.888793 0.453045 0.452512 -0.848570 0.429988 0.469964 -0.873460 0.455527 0.455272 -0.889778 0.483539 0.484268 -0.865569 0.442246 0.472561 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2883 9.4140 9.3997 9.3782 8.7740 0.5563 0.5271 0.5287 8.9058 0.5021 8.8825 0.5666 0.5433 0.5149 8.8871 0.5642 8.8888 0.5470 0.5475 8.8486 0.5700 0.5300 8.8735 0.5445 0.5447 8.8898 0.5165 0.5157 8.8656 0.5578 0.5274 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7117 -0.4140 -0.3997 -0.3782 -0.7740 0.4437 0.4729 0.4713 -0.9058 0.4979 -0.8825 0.4334 0.4567 0.4851 -0.8871 0.4358 -0.8888 0.4530 0.4525 -0.8486 0.4300 0.4700 -0.8735 0.4555 0.4553 -0.8898 0.4835 0.4843 -0.8656 0.4422 0.4726 3.6458 0.9909 1.0158 1.0323 1.8678 0.7821 0.8054 0.8037 1.6639 0.7723 1.6821 0.7947 0.8089 0.7840 1.6804 0.7920 1.6775 0.8148 0.8123 1.6998 0.7961 0.7918 1.6973 0.7988 0.8114 1.6910 0.7945 0.7962 1.6941 0.7917 0.7954 3.6458 0.9909 1.0158 1.0323 1.8678 0.7821 0.8054 0.8037 1.6639 0.7723 1.6821 0.7947 0.8089 0.7840 1.6804 0.7920 1.6775 0.8148 0.8123 1.6998 0.7961 0.7918 1.6973 0.7988 0.8114 1.6910 0.7945 0.7962 1.6941 0.7917 0.7954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8764 0.8926 0.9886 0.7819 0.7737 0.1482 0.1205 0.6393 0.1625 0.6158 0.1850 0.2753 0.6934 0.4950 0.7917 0.1116 0.6287 0.1075 0.7896 0.1220 0.1149 0.6903 0.7026 0.2367 0.7965 0.7016 0.7339 0.6950 0.2242 0.5579 0.5696 0.7801 0.6720 0 1 0 2 0 3 0 4 4 5 4 13 4 30 6 8 6 19 7 14 7 28 8 9 8 12 9 25 10 11 10 12 10 13 10 18 14 15 14 17 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013500797 -1010.463955353789 2.38917 -0.95069 1.43848 15.54505 -15.20034 0.34471 -10.20687 10.41260 0.20574 1.49344 3.79603